REMARK Name = BDB044249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.388 -1.830 -0.064 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.707 -1.054 -0.154 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.649 0.131 -0.866 0.00 0.00 -0.308 N ATOM 4 H LIG 1 0.769 0.417 -1.274 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 2.770 -1.503 0.266 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 2.888 0.799 -1.270 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.542 1.532 -0.050 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 3.629 2.946 -0.243 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 2.725 3.299 -0.189 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.907 1.004 0.403 0.00 0.00 +0.129 C BRANCH 10 11 ATOM 11 C LIG 1 5.928 0.831 -0.702 0.00 0.00 +0.216 C ATOM 12 N LIG 1 5.939 -0.424 -1.265 0.00 0.00 -0.304 N ATOM 13 H LIG 1 5.359 -1.141 -0.830 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 6.698 1.726 -1.016 0.00 0.00 -0.276 OA BRANCH 12 15 ATOM 15 C LIG 1 6.867 -0.894 -2.311 0.00 0.00 +0.161 C BRANCH 15 16 ATOM 16 C LIG 1 8.241 -1.358 -1.758 0.00 0.00 +0.234 C ATOM 17 N LIG 1 8.282 -1.534 -0.397 0.00 0.00 -0.302 N ATOM 18 H LIG 1 7.522 -1.167 0.167 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 9.189 -1.671 -2.473 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 C LIG 1 9.469 -1.990 0.322 0.00 0.00 +0.163 C BRANCH 20 21 ATOM 21 C LIG 1 9.017 -2.437 1.724 0.00 0.00 +0.231 C ATOM 22 O LIG 1 7.901 -2.193 2.183 0.00 0.00 -0.274 OA ATOM 23 N LIG 1 9.929 -3.145 2.463 0.00 0.00 -0.328 N ATOM 24 H LIG 1 9.574 -3.518 3.337 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 10.696 -3.643 2.027 0.00 0.00 +0.145 HD ENDBRANCH 20 21 BRANCH 20 26 ATOM 26 C LIG 1 10.603 -0.951 0.394 0.00 0.00 +0.069 C BRANCH 26 27 ATOM 27 C LIG 1 10.214 0.370 0.998 0.00 0.00 -0.019 A ATOM 28 C LIG 1 10.454 0.827 2.328 0.00 0.00 +0.004 A ATOM 29 C LIG 1 9.909 2.113 2.441 0.00 0.00 +0.056 A ATOM 30 C LIG 1 9.990 2.838 3.645 0.00 0.00 +0.027 A ATOM 31 C LIG 1 10.632 2.251 4.736 0.00 0.00 +0.002 A ATOM 32 C LIG 1 11.174 0.976 4.646 0.00 0.00 +0.001 A ATOM 33 N LIG 1 9.339 2.440 1.215 0.00 0.00 -0.289 N ATOM 34 C LIG 1 8.648 3.605 0.855 0.00 0.00 +0.348 C ATOM 35 O LIG 1 8.493 4.512 1.667 0.00 0.00 -0.276 OA ATOM 36 C LIG 1 11.089 0.254 3.451 0.00 0.00 +0.010 A ATOM 37 C LIG 1 9.572 1.398 0.344 0.00 0.00 +0.098 A ENDBRANCH 26 27 ENDBRANCH 20 26 ENDBRANCH 17 20 ENDBRANCH 15 16 BRANCH 15 38 ATOM 38 C LIG 1 6.920 -0.001 -3.581 0.00 0.00 +0.012 C ATOM 39 C LIG 1 6.877 -0.874 -4.845 0.00 0.00 +0.009 C ATOM 40 C LIG 1 8.128 0.937 -3.679 0.00 0.00 +0.009 C ENDBRANCH 15 38 ENDBRANCH 12 15 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 41 ATOM 41 C LIG 1 2.644 1.706 -2.492 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 2.028 1.009 -3.728 0.00 0.00 -0.015 C ATOM 43 C LIG 1 1.852 2.025 -4.860 0.00 0.00 +0.007 C ATOM 44 C LIG 1 2.853 -0.175 -4.231 0.00 0.00 +0.007 C ENDBRANCH 41 42 ENDBRANCH 6 41 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 46 ATOM 45 C LIG 1 -1.913 -1.394 0.711 0.00 0.00 +0.234 C ATOM 46 N LIG 1 -0.712 -0.902 0.245 0.00 0.00 -0.302 N ATOM 47 H LIG 1 -0.466 0.052 0.500 0.00 0.00 +0.150 HD ATOM 48 O LIG 1 -2.118 -2.604 0.834 0.00 0.00 -0.274 OA BRANCH 45 49 ATOM 49 C LIG 1 -3.014 -0.358 1.026 0.00 0.00 +0.163 C BRANCH 49 51 ATOM 50 C LIG 1 -5.499 -0.635 0.905 0.00 0.00 +0.234 C ATOM 51 N LIG 1 -4.241 -1.147 1.128 0.00 0.00 -0.302 N ATOM 52 H LIG 1 -4.120 -2.138 1.326 0.00 0.00 +0.150 HD ATOM 53 O LIG 1 -5.693 0.547 0.628 0.00 0.00 -0.274 OA BRANCH 50 56 ATOM 54 C LIG 1 -8.478 -0.738 2.227 0.00 0.00 +0.237 C ATOM 55 N LIG 1 -7.950 -1.145 1.023 0.00 0.00 -0.288 N ATOM 56 C LIG 1 -6.608 -1.711 0.956 0.00 0.00 +0.162 C ATOM 57 C LIG 1 -6.613 -2.533 -0.335 0.00 0.00 +0.033 C ATOM 58 C LIG 1 -7.606 -1.783 -1.216 0.00 0.00 +0.021 C ATOM 59 C LIG 1 -8.671 -1.343 -0.225 0.00 0.00 +0.109 C ATOM 60 O LIG 1 -7.803 -0.721 3.261 0.00 0.00 -0.274 OA BRANCH 54 61 ATOM 61 C LIG 1 -9.944 -0.267 2.231 0.00 0.00 +0.163 C BRANCH 61 64 ATOM 62 C LIG 1 -11.509 -1.707 5.374 0.00 0.00 +0.109 C ATOM 63 C LIG 1 -11.304 -1.492 3.899 0.00 0.00 +0.211 C ATOM 64 N LIG 1 -10.460 -0.450 3.597 0.00 0.00 -0.304 N ATOM 65 H LIG 1 -9.820 -0.150 4.328 0.00 0.00 +0.149 HD ATOM 66 O LIG 1 -11.848 -2.191 3.051 0.00 0.00 -0.276 OA ENDBRANCH 61 64 BRANCH 61 67 ATOM 67 C LIG 1 -10.024 1.206 1.797 0.00 0.00 +0.069 C BRANCH 67 68 ATOM 68 C LIG 1 -11.271 1.512 1.007 0.00 0.00 -0.019 A ATOM 69 C LIG 1 -11.352 2.280 -0.194 0.00 0.00 +0.004 A ATOM 70 C LIG 1 -12.685 2.281 -0.620 0.00 0.00 +0.056 A ATOM 71 C LIG 1 -13.079 2.950 -1.793 0.00 0.00 +0.027 A ATOM 72 C LIG 1 -12.108 3.625 -2.535 0.00 0.00 +0.002 A ATOM 73 C LIG 1 -10.780 3.639 -2.130 0.00 0.00 +0.001 A ATOM 74 N LIG 1 -13.421 1.544 0.304 0.00 0.00 -0.289 N ATOM 75 C LIG 1 -14.794 1.262 0.306 0.00 0.00 +0.348 C ATOM 76 O LIG 1 -15.527 1.677 -0.585 0.00 0.00 -0.276 OA ATOM 77 C LIG 1 -10.392 2.972 -0.966 0.00 0.00 +0.010 A ATOM 78 C LIG 1 -12.558 1.095 1.285 0.00 0.00 +0.098 A ENDBRANCH 67 68 ENDBRANCH 61 67 ENDBRANCH 54 61 ENDBRANCH 50 56 ENDBRANCH 49 51 BRANCH 49 79 ATOM 79 C LIG 1 -2.754 0.425 2.320 0.00 0.00 +0.067 C BRANCH 79 80 ATOM 80 C LIG 1 -1.606 1.406 2.229 0.00 0.00 -0.045 A ATOM 81 C LIG 1 -0.456 1.226 3.010 0.00 0.00 +0.004 A ATOM 82 C LIG 1 0.608 2.127 2.919 0.00 0.00 +0.000 A ATOM 83 C LIG 1 0.531 3.205 2.044 0.00 0.00 +0.000 A ATOM 84 C LIG 1 -0.611 3.398 1.268 0.00 0.00 +0.000 A ATOM 85 C LIG 1 -1.677 2.503 1.361 0.00 0.00 +0.004 A ENDBRANCH 79 80 ENDBRANCH 49 79 ENDBRANCH 45 49 ENDBRANCH 1 46 BRANCH 1 86 ATOM 86 C LIG 1 0.121 -2.568 -1.393 0.00 0.00 +0.086 C BRANCH 86 87 ATOM 87 C LIG 1 1.146 -3.583 -1.778 0.00 0.00 +0.038 A ATOM 88 N LIG 1 1.436 -3.883 -3.088 0.00 0.00 -0.348 N ATOM 89 H LIG 1 1.017 -3.476 -3.914 0.00 0.00 +0.166 HD ATOM 90 C LIG 1 2.402 -4.851 -3.088 0.00 0.00 +0.196 A ATOM 91 N LIG 1 2.740 -5.195 -1.869 0.00 0.00 -0.244 NA ATOM 92 C LIG 1 1.959 -4.426 -1.046 0.00 0.00 +0.133 A ENDBRANCH 86 87 ENDBRANCH 1 86 TORSDOF 27